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4244475 
Journal Article 
On the strength and nature of intermolecular X center dot center dot center dot O interactions in CF2ClBr-O-3 complexes (X = F, Cl, Br): an ab initio investigation 
Esrafili, MD; Solimannejad, M 
2014 
Yes 
Canadian Journal of Chemistry
ISSN: 0008-4042
EISSN: 1480-3291 
92 
1 
33-39 
WOS:000334030100006 
Ab initio calculations were realized to analyze the existence of intermolecular X center dot center dot center dot O interactions in bromochlorodifluoromethane (CF2ClBr) complexes with ozone, where X = F, Cl, and Br. These calculations have been carried out using MP2 and CCSD(T) methods, through analysis of surface electrostatic potentials V(r), intermolecular interaction energies, and electron density analysis. Coupled cluster (CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ) calculations indicate that the stabilization energies for the CF2ClBr-O-3 complexes lie in the range between -3.9 and -7.7 kJ/mol. The characteristic of X center dot center dot center dot O interactions has been identified in terms of the electron density analysis within the quantum theory of atoms in molecules. Energy decomposition analysis shows that the attractive nature of the X center dot center dot center dot O interactions within the title complexes is chiefly due to dispersion effects, but electrostatic contribution also plays an important role. 
ab initio; ozone depletion; electrostatic potential; electron density analysis; EDA